.. _fcc111:

Benchmark: adsoption energy of atomic oxygen and carbon on fcc111
=================================================================

PBE adsorption energies of atomic oxygen and carbon on fcc111
wrt. to fcc bulk oxygen and carbon.
The adsorbed atom ontop, single-point SCF energies of fcc111 2x2, 4 layers,
in the fixed structures optimized with FHI-AIMS (light basis),
relativistic atomic_zora scalar.

* :download:`Download raw data for all codes <fcc111.db>`
* `Browse data <https://cmrdb.fysik.dtu.dk/fcc111>`_

.. contents::

Key-value pairs
---------------

===========  =============================================================
key              description
===========  =============================================================
adsorbate    One of: none, O, C
category     One of: fcc, fcc111
kptdensity   K-point density in point per Ang^-1
name         Name of the element
project      Name of the project: "fcc111"
site         Adsorption site (if applicable)
width        Electronic temperature
===========  =============================================================

Note that there are additional keys not explained above which are
specific to the given calculator.


Results
-------

First extract the data of the given code and
insert it into a new database file. Then use the extract.py script
to write the csv formatted file using the data from the new database file.

.. literalinclude:: extract.sh

The results can be plotted e.g. with:

.. literalinclude:: plot.py


Running the calculations again
------------------------------

Selected scripts used to obtain the results are available at
https://svn.fysik.dtu.dk/projects/cmr2/trunk/fcc111